1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C12H10BrClF3NO2S — CID 106546609

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrClF3NO2S/c13-10-7-9(1-2-11(10)14)21(19,20)18-5-3-8(4-6-18)12(15,16)17/h1-3,7H,4-6H2
InChIKeyJSZUPXZRTVDPQN-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.99
Rot. Bonds2

About 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 106546609) has the molecular formula C12H10BrClF3NO2S and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID106546609
Molecular FormulaC12H10BrClF3NO2S
Molecular Weight404.64 g/mol
Exact Mass402.93
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrClF3NO2S/c13-10-7-9(1-2-11(10)14)21(19,20)18-5-3-8(4-6-18)12(15,16)17/h1-3,7H,4-6H2
InChIKeyJSZUPXZRTVDPQN-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Bromo-4-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 106545197
3-bromo-4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545481
3-bromo-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545538
3-bromo-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 106545712
3-bromo-4-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545729
3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
CID 106545969
1-(3-Bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 106546366
3-bromo-4-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 106546396
3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 106546576
3-bromo-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106610757
3-bromo-4-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 106610940
3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 106611149

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 106546609) is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(c1ccc(Cl)c(Br)c1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is JSZUPXZRTVDPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF3NO2S/c13-10-7-9(1-2-11(10)14)21(19,20)18-5-3-8(4-6-18)12(15,16)17/h1-3,7H,4-6H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 404.64 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 106546609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).